return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-547.692918
Energy at 298.15K-547.693853
HF Energy-547.172618
Nuclear repulsion energy107.199016
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1233 1148 40.90      
2 A1 531 495 46.19      
3 B2 1431 1333 252.21      

Unscaled Zero Point Vibrational Energy (zpe) 1597.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1488.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31+G**
ABC
1.92691 0.34039 0.28929

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.363
O2 0.000 1.242 -0.363
O3 0.000 -1.242 -0.363

Atom - Atom Distances (Å)
  S1 O2 O3
S11.43791.4379
O21.43792.4830
O31.43792.4830

picture of Sulfur dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 119.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability